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numat / RASPA2

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https://github.com/iraspa/RASPA2
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Predicting adsorption behavior using GCMC Simulation #57

Open Ishan0511 opened 4 years ago

Ishan0511 commented 4 years ago

Hi all,

I am trying to do GCMC Simulation for predicting adsorption behavior of CO2 in ZSM-5 (Si/Al=47). For this purpose I used, Translation, Rotation, Reinsertion, and Swap moves, but in the output file it is showing that the initialization and production ensemble is NVE? Can anybody tell me why it does that? Capture

Also, the charges provided in Garcia-Perez forcefield for Si, Al, H, and O give the framework a net charge of -0.6, So can I use +0.3 for the two hydrogens in my framework to make it electroneutral?

patrickfuller commented 4 years ago

I would recommend posting on https://github.com/iRASPA/RASPA2/issues